methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate

C42H74O4SSi2 — CID 15867808

IUPACmethyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)OC)=C(CCc2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H74O4SSi2/c1-14-15-22-33(2)31-36(45-48(10,11)41(3,4)5)28-29-37-38(46-49(12,13)42(6,7)8)32-35(27-26-34-23-18-16-19-24-34)40(37)47-30-21-17-20-25-39(43)44-9/h16,18-19,23-24,28-29,33,36-38H,14-15,17,20-22,25-27,30-32H2,1-13H3/b29-28+/t33-,36-,37+,38-/m1/s1
InChIKeyQGBRBHBVBJJGQD-WEUFYIAFSA-N
MW731.29 g/mol
LogP12.91
Rot. Bonds21

About methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate

methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate (PubChem CID 15867808) has the molecular formula C42H74O4SSi2 and a molecular weight of 731.29 g/mol. Its IUPAC name is methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate
PubChem CID15867808
Molecular FormulaC42H74O4SSi2
Molecular Weight731.29 g/mol
Exact Mass730.48
IUPAC Namemethyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)OC)=C(CCc2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H74O4SSi2/c1-14-15-22-33(2)31-36(45-48(10,11)41(3,4)5)28-29-37-38(46-49(12,13)42(6,7)8)32-35(27-26-34-23-18-16-19-24-34)40(37)47-30-21-17-20-25-39(43)44-9/h16,18-19,23-24,28-29,33,36-38H,14-15,17,20-22,25-27,30-32H2,1-13H3/b29-28+/t33-,36-,37+,38-/m1/s1
InChIKeyQGBRBHBVBJJGQD-WEUFYIAFSA-N
XLogP12.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.29
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate?
The IUPAC name of methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate (CID 15867808) is methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate.
What is the SMILES notation for methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate?
The canonical SMILES for methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate is CCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)OC)=C(CCc2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate?
The InChIKey is QGBRBHBVBJJGQD-WEUFYIAFSA-N. The full InChI is InChI=1S/C42H74O4SSi2/c1-14-15-22-33(2)31-36(45-48(10,11)41(3,4)5)28-29-37-38(46-49(12,13)42(6,7)8)32-35(27-26-34-23-18-16-19-24-34)40(37)47-30-21-17-20-25-39(43)44-9/h16,18-19,23-24,28-29,33,36-38H,14-15,17,20-22,25-27,30-32H2,1-13H3/b29-28+/t33-,36-,37+,38-/m1/s1.
What are the key properties of methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate?
methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate has a molecular weight of 731.29 g/mol, XLogP of 12.91, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate is sourced from PubChem (CID 15867808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).